4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C15H17F3N4O2S — CID 122244896

IUPAC4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1csc(C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1
InChIInChI=1S/C15H17F3N4O2S/c1-9-7-11(25-8-9)12(23)21-5-3-10(4-6-21)22-14(24)20(2)13(19-22)15(16,17)18/h7-8,10H,3-6H2,1-2H3
InChIKeyFMTZXGPJBATMJQ-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.45
Rot. Bonds2

About 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122244896) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122244896
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1csc(C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1
InChIInChI=1S/C15H17F3N4O2S/c1-9-7-11(25-8-9)12(23)21-5-3-10(4-6-21)22-14(24)20(2)13(19-22)15(16,17)18/h7-8,10H,3-6H2,1-2H3
InChIKeyFMTZXGPJBATMJQ-UHFFFAOYSA-N
XLogP2.45
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122244896) is 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1csc(C(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1.
What is the InChIKey of 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is FMTZXGPJBATMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4O2S/c1-9-7-11(25-8-9)12(23)21-5-3-10(4-6-21)22-14(24)20(2)13(19-22)15(16,17)18/h7-8,10H,3-6H2,1-2H3.
What are the key properties of 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 374.39 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122244896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).